9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 720486
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C15H23N3O3S/c1-10-12(22-14(16-2)17-10)13(20)18-7-5-15(6-8-18)11(19)4-3-9-21-15/h11,19H,3-9H2,1-2H3,(H,16,17)
• InChIKey: JUKONLMBITWPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.011096384
• LogD (pH = 7.4): 0.011283576
• Log P: 0.011286078
• Molar Refractivity: 86.0495 cm^3
• Polarizability: 32.213375 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.4
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2